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38 #ifndef INTEGRALS_2EL_J_MM_KERNEL_HEADER
39 #define INTEGRALS_2EL_J_MM_KERNEL_HEADER
51 int* largest_L_used_so_far,
int index_2
Definition: organize_distrs.h:84
Treal template_blas_sqrt(Treal x)
int do_multipole_interaction_between_2_boxes_branches(const distr_list_description_struct &distrDescription_1, const multipole_struct_large &branchMultipole, const multipole_struct_small *multipoleList_1, ergo_real *result_J_list, ResultMatContrib *resultMatContrib, ergo_real threshold, int *largest_L_used_so_far, MMInteractor &interactor, const MMLimitTable &mmLimitTable)
Definition: integrals_2el_J_mm_kernel.cc:41
int pairIndex
Definition: organize_distrs.h:89
distr_org_mm_struct org_mm
Definition: organize_distrs_mm.h:65
#define MAX_MULTIPOLE_DEGREE_BASIC
Definition: multipole_prep.h:48
std::vector< minimal_distr_struct > minimalDistrList
Definition: organize_distrs.h:122
ergo_real centerCoords[3]
Definition: multipole_prep.h:53
double ergo_real
Definition: realtype.h:69
std::vector< batch_struct > batchList
Definition: organize_distrs.h:125
Definition: organize_distrs.h:51
Definition: multipole.h:69
void addContrib(int row, int col, ergo_real value)
Definition: integrals_2el_utils.cc:67
int basisFuncPairListIndex
Definition: organize_distrs.h:107
ergo_real centerCoords[3]
Definition: organize_distrs.h:55
Definition: organize_distrs.h:65
std::vector< distr_group_struct > groupList
Definition: organize_distrs.h:123
std::vector< cluster_struct > clusterList
Definition: organize_distrs.h:124
Definition: organize_distrs.h:72
ergo_real momentList[MAX_NO_OF_MOMENTS_PER_MULTIPOLE]
Definition: multipole_prep.h:56
int distrCount
Definition: organize_distrs.h:53
int getInteractionMatrix(ergo_real dx, ergo_real dy, ergo_real dz, int l_1, int l_2, ergo_real *result_T)
Definition: multipole.cc:293
Definition: multipole_prep.h:52
int noOfGroups
Definition: organize_distrs.h:76
Definition: mm_limit_table.h:45
Code for various utilities used by 2-electron integral computation (i.e. computation of J and K matri...
#define MAX_NO_OF_MOMENTS_PER_MULTIPOLE
Definition: multipole_prep.h:46
distr_org_struct org
Definition: organize_distrs_mm.h:64
Definition: organize_distrs.h:103
int noOfMoments
Definition: multipole_prep.h:65
Definition: organize_distrs.h:82
Code for multipole method computational kernel for computing the Coulomb matrix J.
int index_1
Definition: organize_distrs.h:83
Definition: integrals_2el_utils.h:52
int basisFuncPairIndex
Definition: organize_distrs.h:66
int degree
Definition: multipole_prep.h:64
Definition: multipole_prep.h:62
Definition: organize_distrs_mm.h:63
std::vector< basis_func_pair_struct > basisFuncPairList
Definition: organize_distrs.h:126
int get_minimum_multipole_degree_needed(ergo_real distance, const multipole_struct_large *boxMultipole, int maxDegreeForDistrs, const ergo_real *maxMomentVectorNormForDistrsList, ergo_real threshold) const
Definition: mm_limit_table.cc:220
ergo_real momentList[MAX_NO_OF_MOMENTS_PER_MULTIPOLE_BASIC]
Definition: multipole_prep.h:66
std::vector< multipole_struct_small > multipoleListForGroups
Definition: organize_distrs_mm.h:47
int startIndex
Definition: organize_distrs.h:52
int clusterStartIndex
Definition: organize_distrs.h:104
int noOfClusters
Definition: organize_distrs.h:105
int noOfBasisFuncPairs
Definition: organize_distrs.h:106
int do_multipole_interaction_between_2_boxes_branches(const distr_list_description_struct &distrDescription_1, const multipole_struct_large &branchMultipole, const multipole_struct_small *multipoleList_1, ergo_real *result_J_list, ResultMatContrib *resultMatContrib, ergo_real threshold, int *largest_L_used_so_far, MMInteractor &interactor, const MMLimitTable &mmLimitTable)
Definition: integrals_2el_J_mm_kernel.cc:41
Code for organizing a given set of primitive Gaussian distributions (typically coming from basis func...
int groupStartIndex
Definition: organize_distrs.h:75